logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05134202

 MMsINC code: MMs03209141
Type: Neutral
Formula: C7H14N4O2
SMILES:   OC(=O)C(N)CC1NC(=NCC1)N
InChI:   InChI=1/C7H14N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h4-5H,1-3,8H2,(H,12,13)(H3,9,10,11)/t4-,5+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-13.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.215 g/mol  logS: -0.04467  SlogP: -1.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156024  Sterimol/B1: 2.50447  Sterimol/B2: 2.5713  Sterimol/B3: 4.31223
  Sterimol/B4: 5.87031  Sterimol/L: 10.9817 
 
 Surface and Volume Properties
  Accessible surface: 387.292  Positive charged surface: 294.021  Negative charged surface: 93.2714  Volume: 170.875
  Hydrophobic surface: 137.396  Hydrophilic surface: 249.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.